N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide

C57H66N2O10 — CID 6633547

About N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide (PubChem CID 6633547) has the molecular formula C57H66N2O10 and a molecular weight of 939.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide
• PubChem CID: 6633547
• Molecular Formula: C57H66N2O10
• Molecular Weight: 939.16 g/mol
• Exact Mass: 938.47
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C57H66N2O10/c1-2-29-66-57-53(59(54(63)26-22-39-13-6-7-14-39)35-41-21-24-51-52(31-41)65-38-64-51)34-49(58-67-37-40-15-4-3-5-16-40)47-32-43(18-8-10-27-60)46(20-9-11-28-61)55(56(47)57)48-33-45(23-25-50(48)69-57)68-44-19-12-17-42(30-44)36-62/h2-5,12,15-17,19,21,23-25,30-33,36,39,43,46,53,55-56,60-61H,1,6-11,13-14,18,20,22,26-29,34-35,37-38H2/t43-,46+,53-,55+,56+,57+/m0/s1
• InChIKey: GOIXNOOBEKHDOG-DSVGYDRQSA-N
• XLogP: 10.85
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.16
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide (CID 6633547) is N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide?

The InChIKey is GOIXNOOBEKHDOG-DSVGYDRQSA-N. The full InChI is InChI=1S/C57H66N2O10/c1-2-29-66-57-53(59(54(63)26-22-39-13-6-7-14-39)35-41-21-24-51-52(31-41)65-38-64-51)34-49(58-67-37-40-15-4-3-5-16-40)47-32-43(18-8-10-27-60)46(20-9-11-28-61)55(56(47)57)48-33-45(23-25-50(48)69-57)68-44-19-12-17-42(30-44)36-62/h2-5,12,15-17,19,21,23-25,30-33,36,39,43,46,53,55-56,60-61H,1,6-11,13-14,18,20,22,26-29,34-35,37-38H2/t43-,46+,53-,55+,56+,57+/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide has a molecular weight of 939.16 g/mol, XLogP of 10.85, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide is sourced from PubChem (CID 6633547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).